CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A

Energy calculated at B2PLYP/6-311G**

	hartrees
Energy at 0K	-235.632121
Energy at 298.15K	-235.644487
HF Energy	-235.336200
Nuclear repulsion energy	230.810912

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B2PLYP/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3154	3154	57.17
2	A	3128	3128	11.40
3	A	3123	3123	68.60
4	A	3103	3103	0.01
5	A	3048	3048	0.70
6	A	3041	3041	4.79
7	A	1721	1721	0.86
8	A	1524	1524	9.78
9	A	1514	1514	3.66
10	A	1507	1507	0.00
11	A	1422	1422	0.14
12	A	1359	1359	0.17
13	A	1313	1313	0.04
14	A	1284	1284	0.20
15	A	1099	1099	0.60
16	A	1082	1082	0.71
17	A	1025	1025	0.12
18	A	1003	1003	0.90
19	A	852	852	1.15
20	A	787	787	0.53
21	A	519	519	0.22
22	A	311	311	0.00
23	A	209	209	0.01
24	A	199	199	0.02
25	A	52	52	0.01
26	B	3131	3131	44.95
27	B	3125	3125	47.82
28	B	3120	3120	1.06
29	B	3091	3091	5.76
30	B	3048	3048	72.59
31	B	3039	3039	48.54
32	B	1521	1521	3.57
33	B	1514	1514	8.73
34	B	1496	1496	1.47
35	B	1449	1449	3.81
36	B	1421	1421	3.69
37	B	1341	1341	10.29
38	B	1300	1300	0.08
39	B	1187	1187	0.10
40	B	1105	1105	6.80
41	B	1046	1046	2.90
42	B	918	918	6.65
43	B	819	819	4.61
44	B	759	759	34.96
45	B	566	566	4.98
46	B	362	362	1.02
47	B	241	241	0.04
48	B	48	48	0.08

Unscaled Zero Point Vibrational Energy (zpe) 36512.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 36512.0 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/6-311G**

A	B	C
0.28312	0.05066	0.04827

See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.669	0.860
C2	-0.006	-0.669	0.860
C3	-0.006	1.593	-0.327
C4	0.006	-1.593	-0.327
C5	-1.283	2.444	-0.385
C6	1.283	-2.444	-0.385
H7	0.002	1.170	1.827
H8	-0.002	-1.170	1.827
H9	0.105	1.033	-1.258
H10	-0.105	-1.033	-1.258
H11	0.861	2.260	-0.261
H12	-0.861	-2.260	-0.261
H13	-1.253	3.142	-1.225
H14	-2.165	1.810	-0.499
H15	-1.407	3.026	0.532
H16	1.253	-3.142	-1.225
H17	2.165	-1.810	-0.499
H18	1.407	-3.026	0.532

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3388	1.5037	2.5545	2.5219	3.5882	1.0888	2.0779	2.1511	2.7194	2.1263	3.2546	3.4709	2.8028	2.7668	4.5203	3.5571	3.9656
C2	1.3388		2.5545	1.5037	3.5882	2.5219	2.0779	1.0888	2.7194	2.1511	3.2546	2.1263	4.5203	3.5571	3.9656	3.4709	2.8028	2.7668
C3	1.5037	2.5545		3.1853	1.5361	4.2377	2.1951	3.5028	1.0919	2.7875	1.0963	3.9475	2.1827	2.1769	2.1804	4.9811	4.0392	4.9054
C4	2.5545	1.5037	3.1853		4.2377	1.5361	3.5028	2.1951	2.7875	1.0919	3.9475	1.0963	4.9811	4.0392	4.9054	2.1827	2.1769	2.1804
C5	2.5219	3.5882	1.5361	4.2377		5.5204	2.8584	4.4264	2.1628	3.7733	2.1556	4.7249	1.0928	1.0923	1.0932	6.1921	5.4765	6.1639
C6	3.5882	2.5219	4.2377	1.5361	5.5204		4.4264	2.8584	3.7733	2.1628	4.7249	2.1556	6.1921	5.4765	6.1639	1.0928	1.0923	1.0932
H7	1.0888	2.0779	2.1951	3.5028	2.8584	4.4264		2.3394	3.0897	3.7921	2.5077	4.1077	3.8449	3.2425	2.6661	5.4290	4.3543	4.6101
H8	2.0779	1.0888	3.5028	2.1951	4.4264	2.8584	2.3394		3.7921	3.0897	4.1077	2.5077	5.4290	4.3543	4.6101	3.8449	3.2425	2.6661
H9	2.1511	2.7194	1.0919	2.7875	2.1628	3.7733	3.0897	3.7921		2.0763	1.7529	3.5739	2.5087	2.5161	3.0755	4.3304	3.5917	4.6230
H10	2.7194	2.1511	2.7875	1.0919	3.7733	2.1628	3.7921	3.0897	2.0763		3.5739	1.7529	4.3304	3.5917	4.6230	2.5087	2.5161	3.0755
H11	2.1263	3.2546	1.0963	3.9475	2.1556	4.7249	2.5077	4.1077	1.7529	3.5739		4.8380	2.4853	3.0688	2.5216	5.5021	4.2802	5.3733
H12	3.2546	2.1263	3.9475	1.0963	4.7249	2.1556	4.1077	2.5077	3.5739	1.7529	4.8380		5.5021	4.2802	5.3733	2.4853	3.0688	2.5216
H13	3.4709	4.5203	2.1827	4.9811	1.0928	6.1921	3.8449	5.4290	2.5087	4.3304	2.4853	5.5021		1.7711	1.7676	6.7658	6.0605	6.9431
H14	2.8028	3.5571	2.1769	4.0392	1.0923	5.4765	3.2425	4.3543	2.5161	3.5917	3.0688	4.2802	1.7711		1.7652	6.0605	5.6431	6.0990
H15	2.7668	3.9656	2.1804	4.9054	1.0932	6.1639	2.6661	4.6101	3.0755	4.6230	2.5216	5.3733	1.7676	1.7652		6.9431	6.0990	6.6737
H16	4.5203	3.4709	4.9811	2.1827	6.1921	1.0928	5.4290	3.8449	4.3304	2.5087	5.5021	2.4853	6.7658	6.0605	6.9431		1.7711	1.7676
H17	3.5571	2.8028	4.0392	2.1769	5.4765	1.0923	4.3543	3.2425	3.5917	2.5161	4.2802	3.0688	6.0605	5.6431	6.0990	1.7711		1.7652
H18	3.9656	2.7668	4.9054	2.1804	6.1639	1.0932	4.6101	2.6661	4.6230	3.0755	5.3733	2.5216	6.9431	6.0990	6.6737	1.7676	1.7652

picture of (Z)-hex-3-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.873	C1	C2	H8	117.351
C1	C3	C5	112.119	C1	C3	H9	110.944
C1	C3	H11	108.716	C2	C1	C3	127.873
C2	C1	H7	117.351	C2	C4	C6	112.119
C2	C4	H10	110.944	C2	C4	H12	108.716
C3	C1	H7	114.764	C3	C5	H13	111.135
C3	C5	H14	110.697	C3	C5	H15	110.928
C4	C2	H8	114.764	C4	C6	H16	111.135
C4	C6	H17	110.697	C4	C6	H18	110.928
C5	C3	H9	109.612	C5	C3	H11	108.798
C6	C4	H10	109.612	C6	C4	H12	108.798
H9	C3	H11	106.464	H10	C4	H12	106.464
H13	C5	H14	108.293	H13	C5	H15	107.922
H14	C5	H15	107.736	H16	C6	H17	108.293
H16	C6	H18	107.922	H17	C6	H18	107.736

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.118
2	C	-0.118
3	C	-0.221
4	C	-0.221
5	C	-0.288
6	C	-0.288
7	H	0.091
8	H	0.091
9	H	0.106
10	H	0.106
11	H	0.116
12	H	0.116
13	H	0.104
14	H	0.108
15	H	0.102
16	H	0.104
17	H	0.108
18	H	0.102

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-0.227	0.227
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.317	0.572	0.000
y	0.572	-39.175	0.000
z	0.000	0.000	-39.699

Traceless
	x	y	z
x	-2.880	0.572	0.000
y	0.572	1.833	0.000
z	0.000	0.000	1.047

Polar
3z²-r²	2.094
x²-y²	-3.142
xy	0.572
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.542	-1.070	0.000
y	-1.070	13.382	0.000
z	0.000	0.000	9.307

<r²> (average value of r²) Å²

<r²>	256.128
(<r²>)^1/2	16.004

All results from a given calculation for C₆H₁₂ ((Z)-hex-3-ene)

using model chemistry: B2PLYP/6-311G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H12 ((Z)-hex-3-ene)

using model chemistry: B2PLYP/6-311G**

States and conformations

All results from a given calculation for C₆H₁₂ ((Z)-hex-3-ene)